(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid

C25H41NO8 — CID 147169147

IUPAC(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
SMILESCC(C)C(=O)CC[C@H](CC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C25H41NO8/c1-16(2)21(28)13-11-18(24(31)32)15-19(27)9-7-5-6-8-10-23(30)26-20(25(33)34)12-14-22(29)17(3)4/h16-18,20H,5-15H2,1-4H3,(H,26,30)(H,31,32)(H,33,34)/t18-,20+/m1/s1
InChIKeyBXJPPFVXUKCLPZ-QUCCMNQESA-N
MW483.60 g/mol
LogP3.57
Rot. Bonds20

About (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid

(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid (PubChem CID 147169147) has the molecular formula C25H41NO8 and a molecular weight of 483.60 g/mol. Its IUPAC name is (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid.

Molecular Properties

Compound Name(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
PubChem CID147169147
Molecular FormulaC25H41NO8
Molecular Weight483.60 g/mol
Exact Mass483.28
IUPAC Name(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
SMILESCC(C)C(=O)CC[C@H](CC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C25H41NO8/c1-16(2)21(28)13-11-18(24(31)32)15-19(27)9-7-5-6-8-10-23(30)26-20(25(33)34)12-14-22(29)17(3)4/h16-18,20H,5-15H2,1-4H3,(H,26,30)(H,31,32)(H,33,34)/t18-,20+/m1/s1
InChIKeyBXJPPFVXUKCLPZ-QUCCMNQESA-N
XLogP3.57
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 137425847
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 158843052
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
CID 161446209
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258
(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
CID 88992958
2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
CID 123283785
(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid
CID 58214499

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid?
The IUPAC name of (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid (CID 147169147) is (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid.
What is the SMILES notation for (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid?
The canonical SMILES for (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid is CC(C)C(=O)CC[C@H](CC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid?
The InChIKey is BXJPPFVXUKCLPZ-QUCCMNQESA-N. The full InChI is InChI=1S/C25H41NO8/c1-16(2)21(28)13-11-18(24(31)32)15-19(27)9-7-5-6-8-10-23(30)26-20(25(33)34)12-14-22(29)17(3)4/h16-18,20H,5-15H2,1-4H3,(H,26,30)(H,31,32)(H,33,34)/t18-,20+/m1/s1.
What are the key properties of (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid?
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid has a molecular weight of 483.60 g/mol, XLogP of 3.57, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid is sourced from PubChem (CID 147169147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).